MMsINC Database Search


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MMsINC code: MMs02881924

Type: Neutral
Formula: C₁₇H₂₀ClNO₃S₂

SMILES:

Clc1cc(ccc1)CSCCNS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H20ClNO3S2/c1-2-22-16-6-8-17(9-7-16)24(20,21)19-10-11-23-13-14-4-3-5-15(18)12-14/h3-9,12,19H,2,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4982 kcal/mol

Physical Properties
Molecular Weight: 385.936 g/mol	logS: -5.09452	SlogP: 4.2168	Reactive groups: 0

Topological Properties
Globularity: 0.0513979	Sterimol/B1: 2.51999	Sterimol/B2: 3.76017	Sterimol/B3: 3.90973
Sterimol/B4: 9.57271	Sterimol/L: 18.2599

Surface and Volume Properties
Accessible surface: 668.469	Positive charged surface: 357.115	Negative charged surface: 311.354	Volume: 346
Hydrophobic surface: 520.677	Hydrophilic surface: 147.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.